[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide

C12H8F3N3S — CID 15451823

IUPAC[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide
SMILESCc1cn(-c2cccc(C(F)(F)F)c2)/c(=N/C#N)s1
InChIInChI=1S/C12H8F3N3S/c1-8-6-18(11(19-8)17-7-16)10-4-2-3-9(5-10)12(13,14)15/h2-6H,1H3/b17-11-
InChIKeyKLDRWSATMQTZMP-BOPFTXTBSA-N
MW283.28 g/mol
LogP3.25
Rot. Bonds1

About [5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide

[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide (PubChem CID 15451823) has the molecular formula C12H8F3N3S and a molecular weight of 283.28 g/mol. Its IUPAC name is [5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide.

Molecular Properties

Compound Name[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide
PubChem CID15451823
Molecular FormulaC12H8F3N3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide
SMILESCc1cn(-c2cccc(C(F)(F)F)c2)/c(=N/C#N)s1
InChIInChI=1S/C12H8F3N3S/c1-8-6-18(11(19-8)17-7-16)10-4-2-3-9(5-10)12(13,14)15/h2-6H,1H3/b17-11-
InChIKeyKLDRWSATMQTZMP-BOPFTXTBSA-N
XLogP3.25
TPSA41.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(5,6-Dihydro-4H-[1,3]thiazin-2-yl)-(3-trifluoromethyl-phenyl)-amine
CID 1090093
N-(3-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2731145
N-[3-methyl-1,3-thiazol-2(3H)-yliden]-N'-[3-(trifluoromethyl)phenyl]urea
CID 5900980
Mls003107098
CID 304836
N-(4-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2731508
5-methyl-N-(3-methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2802272
1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea
CID 2817611
5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 3245829
4,4-dimethyl-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 2389218
3-Ethyl-4-methyl-2-{[3-(trifluoromethyl)phenyl]azamethylene}-1,3-thiazoline
CID 741664
5,5-dimethyl-N-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 934770
5-(3,4-difluorophenyl)-N,3-diphenyl-1,3-thiazol-2-imine
CID 2800020

Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide?
The IUPAC name of [5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide (CID 15451823) is [5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide.
What is the SMILES notation for [5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide?
The canonical SMILES for [5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide is Cc1cn(-c2cccc(C(F)(F)F)c2)/c(=N/C#N)s1.
What is the InChIKey of [5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide?
The InChIKey is KLDRWSATMQTZMP-BOPFTXTBSA-N. The full InChI is InChI=1S/C12H8F3N3S/c1-8-6-18(11(19-8)17-7-16)10-4-2-3-9(5-10)12(13,14)15/h2-6H,1H3/b17-11-.
What are the key properties of [5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide?
[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide has a molecular weight of 283.28 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide is sourced from PubChem (CID 15451823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).